2 compounds in matrix
5 best compound-target hits listed
5 targets
• Combined reverse-docking score = 65% normalized docking-score estimator + 35% interaction-fingerprint component.
• When a native ligand exists for an experiment, the interaction-fingerprint component is driven by similarity to the native contact/H-bond pattern.
• When no native ligand exists, the interaction-fingerprint component falls back to contact richness within the experiment (normalized contacts and H-bonds).
Compounds × targets matrix
Each cell shows the best combined reverse-docking score found for that compound on that target. Blank cells mean no imported pose passed the current filters.
| Compound | Best | Mean | Targets | T01 | T02 | T08 | T16 | T20 |
|---|---|---|---|---|---|---|---|---|
| OHD_MAC_32 | 0.945 | 0.859 | 4 | 0.82 | 0.83 | 0.84 | 0.94 | |
| OHD_MAC_32 | 0.807 | 0.807 | 1 | 0.81 |
Best compound-target hits
The score column is the combined reverse-docking score. The next two columns expose its components: normalized score-estimator and interaction fingerprint.
| Compound | Target | Experiment | Combined | Score part | IFP part | IFP mode | Metric | Dock score | Inter norm | Contacts | HB | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_MAC_32 | T20 native IFP available |
T20 selection_import_t20 |
0.945 | 1.000 | 0.842 | native_similarity | final_rank_score | -13.4904 | -0.572331 | 9 | 5 | Pose |
| OHD_MAC_32 | T08 native IFP available |
T08 selection_import_t08 |
0.844 | 1.000 | 0.553 | native_similarity | final_rank_score | -26.4394 | -0.982926 | 19 | 10 | Pose |
| OHD_MAC_32 | T02 native IFP available |
T02 selection_import_t02 |
0.830 | 1.000 | 0.514 | native_similarity | final_rank_score | -26.4498 | -0.943295 | 17 | 6 | Pose |
| OHD_MAC_32 | T01 native IFP available |
T01 selection_import_t01 |
0.819 | 1.000 | 0.483 | native_similarity | final_rank_score | -25.6597 | -0.958962 | 16 | 7 | Pose |
| OHD_MAC_32 | T16 native IFP available |
T16 selection_import_t16 |
0.807 | 1.000 | 0.450 | native_similarity | final_rank_score | -20.6592 | -0.732256 | 18 | 2 | Pose |